From chemistry-request@www.ccl.net Tue Mar 30 01:45:20 1999 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id BAA04920 Tue, 30 Mar 1999 01:45:19 -0500 (EST) Received: from localhost (sven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id IAA24678; Tue, 30 Mar 1999 08:44:17 +0100 Date: Tue, 30 Mar 1999 08:44:17 +0100 (NFT) From: Sven Bovin Reply-To: sven.bovin@chem.kuleuven.ac.be To: Gustavo Moura cc: chemistry@www.ccl.net Subject: Re: CCL:Upgrading to Fortran 90/95 In-Reply-To: <9903292226.ZM14835@hathi.chem.pitt.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is a web page out there with -- IMHO -- a number of good texts for just that purpose: http://metalab.unc.edu/pub/languages/fortran/append-g.html The text I've used (and am using) is the `Manchester Fortran 90 for Fortran 77 programmers course' It focusses mainly on the differences between FORTRAN 77 and Fortran 90 and is freely available. I hope this is helpfull to you Sven Bovin ************************************************************ *Sven BOVIN sven.bovin@chem.kuleuven.ac.be* *----------------------------------------------------------* *labo kwantumchemie |IJzerenmolenstr 26| * *Celestijnenln 200F | bus 116 |Wampenberg 88 * *B-3001 HEVERLEE |B-3001 HEVERLEE |B-2370 ARENDONK * * Belgium | Belgium |Belgium * *tel +32(0)16 327380| |tel +32(0)14 678310* *fax +32(0)16 327992| |fax +32(0)14 678310* ************************************************************ On Mon, 29 Mar 1999, Gustavo Moura wrote: > Dear CCL readers, > can someone out there suggest a good book on upgrading to > Fortran 90/95 for someone with a reasonable knowledge of Fortran 77? > I am about to start writing a program and I would like to take > advantage of the new capabilities of Fortran 90/95. I will summarize. > Thank you very much in advance. > > Gustavo Moura > gustavo@hathi.chem.pitt.edu From chemistry-request@www.ccl.net Tue Mar 30 04:40:30 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA05875 Tue, 30 Mar 1999 04:40:30 -0500 (EST) Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id EAA22632 for ; Tue, 30 Mar 1999 04:40:27 -0500 (EST) Received: by lgdx04.lg.ehu.es id TAA0000012059; Mon, 29 Mar 1999 19:43:21 +0200 (MET DST) Message-Id: <199903291743.TAA0000012059@lgdx04.lg.ehu.es> X-Mailer: Microsoft Outlook Express Macintosh Edition - 4.5 (0410) Date: Mon, 29 Mar 1999 18:48:21 +0000 Subject: QM and Mathematica From: "Pablo Vitoria" To: CCL Mime-version: 1.0 X-Priority: 3 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hi all, I am attending a graduate course in magnetism (molecular and extended), and I would like to do some work and exercises in Mathematica. I wonder if somewhere out there in the Net there is a Notebook (or package) with stuff like operators, spin functions, ... already defined. I mean, for example, a package to calculate matrix elements of Sz, LzSz,... or other operators. Thank you very much for any information Pablo ----------------------------------------- Pablo Vitoria Garcia Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Aptdo. 644 E-48080 Spain Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 ----------------------------------------- From chemistry-request@www.ccl.net Tue Mar 30 05:12:54 1999 Received: from nic.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA06011 Tue, 30 Mar 1999 05:12:53 -0500 (EST) Received: (qmail 8216 invoked from network); 30 Mar 1999 10:12:52 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 30 Mar 1999 10:12:52 -0000 Received: from demokritos.physics.upatras.gr by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA02665; Tue, 30 Mar 1999 13:10:33 +0200 Message-Id: <3700A31E.7B2810E2@physics.upatras.gr> Date: Tue, 30 Mar 1999 13:10:38 +0300 From: Christos Garoufalis X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: mopac solid state Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit Dear CCL ers In the mopac manual refers that for solid state calculations, there is a solid state version of the program called MOSOL. Does anybody know anything about the MOSOL (its capabilities) and how one can obtain it? thanks in advance Christos Garoufalis Department of Physics, Univercity of Patras, Greece From chemistry-request@www.ccl.net Tue Mar 30 07:36:20 1999 Received: from asterix.uni-muenster.de (chan@ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA06694 Tue, 30 Mar 1999 07:36:17 -0500 (EST) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.8.8/8.7.5) with ESMTP id MAA25604 for ; Tue, 30 Mar 1999 12:36:05 GMT X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Tue, 30 Mar 1999 14:36:05 +0200 (MES) From: "Jerry C.C. Chan" To: chemistry@www.ccl.net Subject: shielding calculation of macro-ring Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, My colleague has a plan to calculate the 13C and 1H chemical shifts of the following compound: CH2--phi--CH2 | | | | CH2--phi--CH2 Where phi denotes a benzene ring. We would be grateful if anyone could give us pointers to any published computational results of similar compounds. Any other advices are equally welcome. Many thanks, Jerry ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ****************************************************************** * Jerry Chun Chung CHAN chan@uni-muenster.de * * Universitaet Muenster * * Institut fuer Physikalische Chemie fax: 0049-251-83-29159 * * Schlossplatz 4-7 * * D-48149 Muenster * * Germany * ****************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@www.ccl.net Mon Mar 29 03:22:11 1999 From: Jochen Kuepper To: chemistry@www.ccl.net (CCL) Subject: Re: CCL:exptl. dipole moment for indole? Date: Thu, 5 May 2135 16:39:36 +0200 On Fre, 26 Mär 1999 uccatvm wrote: >Would anyone know a value for the experimental dipole moment of >indole, preferably with error bars? Well, you better check the literature carefully next time :-) Caminati and Di Bernado, J. Mol. Struct. 240 (1990), 253: Microwave Spectrum and ... of indole The give 2.09(13) D for the total dipole moment, check the paper for more info. Greetings, Jochen ----------------------------------------------------------------------- Jochen Küpper Heinrich-Heine-Universität Düsseldorf jochen@uni-duesseldorf.de Institut für Physikalische Chemie I Universitätsstr. 1, Geb 26.43 Raum 02.29 phone ++49-211-8113681 40225 Düsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen ----------------------------------------------------------------------- From chemistry-request@www.ccl.net Mon Mar 29 11:37:39 1999 From: Christoph Maerker Subject: object-oriented programming tools To: chemistry@www.ccl.net (ccl) Date: Mon, 29 Mar 1999 18:39:29 +0200 (MEST) Universite Louis Pasteur Postal-Address: 4, rue Blaise Pascal, F- 67000 Strasbourg FRANCE Phone: +33/3-88-41-53-19 Fax: +33/3-88-60-63-83 X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 693 Dear readers, I am looking for a software which magically can do the following: 1) read existing (combined) Fortran and/or C(+/++) source codes, 2) create subsequently the corresponding flow chart diagram, 3) add/merge new routines into the existing code via a graphical user interface (GUI), e.g. by means of drag and drop. All this sounds a bit like object-oriented software engineering (OOSE); yahoo indeed lists a lot of sites. But please note that I talk about reading in of existing code, and not about programming from scratch. Here are my questions: Which programs are available, and which perform best ? How much do they cost ? Any good books on this topic ? Thanks, Christoph From chemistry-request@www.ccl.net Mon Mar 29 14:08:04 1999 Sender: mariano@zeus.fcq.unc.edu.ar Date: Mon, 29 Mar 1999 16:02:54 -0500 From: "Domingo Mariano A. Vera" To: CHEMISTRY@www.ccl.net Subject: Re: CCL:M:MOPAC partial atomic charges Rudolf Kiralj wrote: > > Dear NETTERS, > > can anyone tell me, about the MOPAC default partial atomic charges, which > appear in output files together with Cartesian atomic coordinates: are > these charges Mulliken charges or of some other kind, how are they > obtained??? Hi Rudolf The partial atomic charges in AMPAC (I'm sure) and MOPAC (I think, at least in version 5~7) arise from the simple Coulson analysis. You can get a full Mulliken analysis using the keyword MULLIK. Best regards, Mariano -- D. Mariano A. Vera INFIQC / Departamento de Quimica Organica Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba. Ciudad Universitaria - 5000 Cordoba - ARGENTINA. Voice: 54-351-4334170 Fax: 54-351-4333030 mariano@zeus.fcq.unc.edu.ar From chemistry-request@www.ccl.net Tue Mar 30 09:19:23 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id JAA07832 Tue, 30 Mar 1999 09:19:20 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA25271; Tue, 30 Mar 99 22:18:05 -0800 Date: Tue, 30 Mar 1999 22:18:05 -0800 (PST) From: Liang Shide To: chemistry@www.ccl.net Subject: for help Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I want to using charmm22 parameters to calculate vdw interaction. EMIN Rmin (kcal/mol) (A) N* -0.0900 1.830 P* -0.100 1.900 M* -0.001 0.650 S* -0.043 1.890 AR 18.00 1.88 However,I do not know N*,P*,M*,and S* correspond to what. Could anyone tell me the meaning of the atom type with star. Yours sincerely Liang Shide From chemistry-request@www.ccl.net Tue Mar 30 14:39:46 1999 Received: from copland.udel.edu (copland.udel.edu [128.175.13.92]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA15194 Tue, 30 Mar 1999 14:39:45 -0500 (EST) Received: from localhost (stlin@localhost) by copland.udel.edu (8.8.8/8.8.8) with ESMTP id OAA04756 for ; Tue, 30 Mar 1999 14:39:51 -0500 (EST) Date: Tue, 30 Mar 1999 14:39:51 -0500 (EST) From: Shiang-Tai Lin To: Computational Chemistry List Subject: PC GAMESS on a multi-processor PC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Does anyone have the experience of running PC GAMESS on a two processor PC using Windows NT as the operation system? As far as I know, there is no parallel version for PC GAMESS. I am curious to know if Windows NT can automatically use both processors to run the current version of PC GAMESS. Thanks for any input. Shiang-Tai Center for Molecular and Engineering Thermodynamics Department of Chemical Engineering University of Delaware, USA (O) (302) 831-6857 (H) (302) 368-8388 E-mail: stlin@udel.edu From chemistry-request@www.ccl.net Tue Mar 30 17:24:24 1999 Received: from smtp2.fas.harvard.edu (smtp2.fas.harvard.edu [140.247.30.82]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA04201; Tue, 30 Mar 1999 17:24:21 -0500 (EST) Received: from login2.fas.harvard.edu (IDENT:daizadeh@login2.fas.harvard.edu [140.247.30.72]) by smtp2.fas.harvard.edu with ESMTP id RAA03025 Received: by login2.fas.harvard.edu with ESMTP id RAA06215 Date: Tue, 30 Mar 1999 17:21:29 -0500 (EST) From: Iraj Daizadeh To: bio-info@net.bio.net cc: chemistry@www.ccl.net, chemistry-request@www.ccl.net Subject: DNA and SinglePoints Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I was wondering what are the single point energies of the various nucleotides (ATCG) in gas phase (or solution or polynucleotides (prob. within indo))) for any level of theory. Modern papers would be appreciated... I am kinda curious about the information content of NTs and thought it would be fun to calculate these numbers. See we would like to calculate: H = - \Int_{-infty}^{+infty} \rho(x) ln_e \rho(x), where \rho is the density matrix. I need the s.p.'s to compare my calculations to others.... Thanks Iraj. Iraj Daizadeh, Ph. D. Harvard University Department of Cellular and Molecular Biology The Biological Laboratories, Box #140 16 Divinity Avenue Cambridge, MA 02138 Phone: (617) 495-0783 (617) 495-0560 Fax: (617) 496-4313 Email: daizadeh@fas.harvard.edu